1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C15H26IN3S2 — CID 111527898

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NC1CCC(SC)C1.I
InChIInChI=1S/C15H25N3S2.HI/c1-3-16-15(17-9-8-13-5-4-10-20-13)18-12-6-7-14(11-12)19-2;/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyHXMCPHZDQRPDRY-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.75
Rot. Bonds6

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111527898) has the molecular formula C15H26IN3S2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111527898
Molecular FormulaC15H26IN3S2
Molecular Weight439.43 g/mol
Exact Mass439.06
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NC1CCC(SC)C1.I
InChIInChI=1S/C15H25N3S2.HI/c1-3-16-15(17-9-8-13-5-4-10-20-13)18-12-6-7-14(11-12)19-2;/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyHXMCPHZDQRPDRY-UHFFFAOYSA-N
XLogP3.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
2-[2-(2-ethoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530869
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111919328
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
CID 111529147
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529873
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771
1-cyclopropyl-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111495559
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111527898) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccs1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is HXMCPHZDQRPDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S2.HI/c1-3-16-15(17-9-8-13-5-4-10-20-13)18-12-6-7-14(11-12)19-2;/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 439.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111527898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).